First-principles study of the electronic
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P. Zhao; D.S. Liu; P.J. Wang; Z. Zhang; C.F. Fang; G.M. Ji
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Article
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2011
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Elsevier Science
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English
โ 769 KB
By applying non-equilibrium Green's function (NEGF) formalism combined with first-principles density functional theory (DFT), we have investigated the electronic transport properties of the anthraquinonebased molecular switch. The molecule that comprises the switch can be converted between the hydro